Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.1016/j.jksus.2023.102645

Ключевые слова: DFT calculation, AIM analysis, IgM, frontier molecular orbitals, antibacterial activity

Аннотация: An advanced organic–inorganic hybrid compound 1,1,4,7,7-pentamethyldiethylenetriammonium trinitrate (PMDT) has been synthesized and characterized by X-ray diffractometry. The title molecule is abbreviated as PMDT has been investigated using experimental and computational techniques. The quantum chemical study was carried out using Показать полностьюDFT calculation with B3LYP/6–31++G(d, p) basis set. Different methods have been performed to quantify the non covalent interactions within the title molecule. Atoms In Molecules (AIM) approach at bond critical points BCP's of the hydrogen bonds (C–H…O and N–H…O) in PMDT have been applied. Electron localization Function (ELF) and Local Orbital Locator (LOL) methods were studied in order to detect the electron density at bonding and anti-bonding sites of the title compound. The Hirshfeld surface analysis exposes important information on the inter and intramolecular interactions present in the crystal structure. Further characterization of the non covalent interactions has been shown by reduced Density of Gradient (RDG) and Independent Gradient Model (IGM). In addition, to map and analyze the weak-interaction regions, the interaction region indicators (IRI) have been used. The effect of polar solvents for the electrophilic and nucleophilic sites has been investigated. The ChELPG and Mulliken population analyses have been carried out. Frontier molecular orbital's (HOMO-LUMO) was discussed to afford the information about the reactivity of the PMDT molecule in gas, water and DMSO solvation. The temperature behavior and conductivity of the title molecule have been analyzed. Finally, in order to estimate the antibacterial mechanism of the PMDT compound action, molecular docking calculations were carried out on the active sites of various proteins.

Журнал: Journal of King Saud University - Science

Выпуск журнала: Т.35, №4

Номера страниц: 102645

ISSN журнала: 10183647

• Medimagh Mouna (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences)
• Issaoui Noureddine (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences)
• Gatfaoui Sofian (University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte)
• Kazachenko Aleksandr S. (Siberian Federal University)
• Al-Dossary Omar M. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451)
• Kumar Naveen (Department of Chemistry, Maharshi Dayanand University, Rohtak)
• Marouani Houda (University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte)
• Bousiakoug Leda G. (IMD Laboratories Co, R&D Section, Lefkippos Technology Park, NCSR Demokritos PO Box 60037)

• Ядро РИНЦ (eLIBRARY.RU)